N-phenyl-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}butanamide

• ChemBase编号: 434571
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(C(=O)Nc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H26N4O/c1-2-16(19(24)21-14-8-4-3-5-9-14)20-13-12-18-15-10-6-7-11-17(15)22-23-18/h3-5,8-9,16,20H,2,6-7,10-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: QSXMONUNMBUVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}butanamide
• IUPAC传统名: N-phenyl-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}butanamide
• 别名: N-phenyl-2-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 13.367764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.22700028
• LogD (pH = 7.4): 1.8339652
• Log P: 3.1454816
• 摩尔折射率: 98.1745 cm^3
• 极化性: 36.90347 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.51
• LOG S: -3.72
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7